5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine

C12H15NS — CID 19106973

IUPAC5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine
SMILESNC12CC=CCC1CCc1sccc12
InChIInChI=1S/C12H15NS/c13-12-7-2-1-3-9(12)4-5-11-10(12)6-8-14-11/h1-2,6,8-9H,3-5,7,13H2
InChIKeySXCSOMLZACKPMK-UHFFFAOYSA-N
MW205.33 g/mol
LogP2.81
Rot. Bonds

About 5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine

5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine (PubChem CID 19106973) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine.

Molecular Properties

Compound Name5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine
PubChem CID19106973
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine
SMILESNC12CC=CCC1CCc1sccc12
InChIInChI=1S/C12H15NS/c13-12-7-2-1-3-9(12)4-5-11-10(12)6-8-14-11/h1-2,6,8-9H,3-5,7,13H2
InChIKeySXCSOMLZACKPMK-UHFFFAOYSA-N
XLogP2.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine?
The IUPAC name of 5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine (CID 19106973) is 5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine.
What is the SMILES notation for 5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine?
The canonical SMILES for 5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine is NC12CC=CCC1CCc1sccc12.
What is the InChIKey of 5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine?
The InChIKey is SXCSOMLZACKPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c13-12-7-2-1-3-9(12)4-5-11-10(12)6-8-14-11/h1-2,6,8-9H,3-5,7,13H2.
What are the key properties of 5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine?
5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine has a molecular weight of 205.33 g/mol, XLogP of 2.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5a,6,9-tetrahydro-4H-benzo[e][1]benzothiol-9a-amine is sourced from PubChem (CID 19106973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).